Marcel Swart

Spinning around in transition-metal chemistry

Contact info:
Dr. Marcel swart
marcel.swart@udg.edu
Tel. (+34) 972 41 88 61
Website

MarcelSwartResearchGroup2

Selected publications



P. Pirovano, E. Farquhar, M. Swart, A.J. Fitzpatrick, G.G. Morgan and A.R. McDonald
Characterization and Reactivity of a Terminal Nickel(III)-Oxygen Adduct
Chem. Eur. J. 2015, 21, 3785-3790
DOI: 10.1002/chem.201406485

Stepan Stepanovi?, Ljubica Andjelkovi?, Matija Zlatar, Katarina Andjelkovi?, Maja Gruden-Pavlovi?, Marcel Swart
Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study
Inorg. Chem. 2013, 52, 13415-13423
DOI: 10.1021/ic401752n

M. Swart
A change in oxidation state of iron: scandium is not innocent
Chem. Commun. 2013, 49, 6650-6652
DOI: 10.1039/c3cc42200c

M. Swart
Accurate spin-state energies for iron complexes
J. Chem. Theory Comput. 2008, 4, 2057-2066
DOI: 10.1021/ct800277a

M. Swart, A.R. Groenhof, A.W. Ehlers and K. Lammertsma
Validation of exchange-correlation functionals for spin states of iron-complexes
J. Phys. Chem. A 2004, 108, 5479-5483
DOI: 10.1021/jp049043i

+ Publications

Dr. Marcel Swart

Marcel Swart obtained his PhD in Groningen (NL) with a study on copper proteins (Sept. 2002). He works since 2006 at the IQCC (Univ. Girona), and was promoted to ICREA Research Professor in Sept. 2009. He has published over 120 papers (cited >3200 times (Scopus, Web of Science), H-index 30), formed part of tribunals for Masters and PhD ceremonies, formed part of evaluation committees for ANEP, and as reviewer for >30 journals and (inter)national science organizations (ANEP, NWO, FWO, SNF, Prace). He has received funding from (inter)national science organizations and companies, organized a CECAM/ESF Workshop (Zaragoza, 2012), is Chair of a COST Action (CM1305, ECOSTBio), is Editor of a Wiley-book on “Spin states in Biochemistry and Inorganic Chemistry” (2015), is the main organizer for the Girona Seminar 2016 and is Associate Editor for RSC Advances. He was awarded the Young Scientist Excellence Award 2005, the MGMS Silver Jubilee Prize 2012, supervised two PhD theses with Premi Extraordinari, and in Oct. 2014 was selected as member of the Young Academy of Europe.
In 2015 he was elected as Fellow of the Royal Society of Chemistry and became Associate Editor of RSC Advances.

Research overview

He works in the field of theoretical (bio)inorganic and supramolecular chemistry, and works on transition-metal complexes, metalloproteins, enzymes, and DNA. The effect of (transition) metal ions on reactivity, selectivity and chemical bonding is one of the main topics in these studies. The development of computational tools for these studies is an important ingredient, to which he has contributed largely both with his own software (QUILD, DRF90) as in contributions in general purpose software (ADF, NWCHEM).

Spin states of transition-metal complexes

It has long been recognized that metal spin states play a central role in the reactivity of important biomolecules and in inorganic chemistry catalysis. Molecules with different numbers of unpaired electrons, hence with different spin states, have distinct geometric structures, energetic properties and reactivity. Elucidating the role and effect of different spin states on the properties of a system is presently one of the most challenging endeavors both from an experimental and theoretical point-of-view. This is in particular true for reaction mechanisms where the spin-state and/or oxidation state of a metal can change during the reaction. It has been described extensively in the recent Wiley book on “Spin states in Biochemistry and inorganic chemistry: Influence on Structure and Reactivity” (Eds: M. Swart, M. Costas).

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Transition-metal reactivity studies

The reaction mechanism of chemical processes with transition-metals can (and often does) involve a switching from one spin-state to another during the reaction. This allows to overcome the low activity of molecules like dioxygen (in its triplet state), and facilitates reactions that would otherwise be spin-forbidden. Moreover, given the wide range of mechanistic possibilities available with the presence of transition-metals, often a multitude of reaction mechanisms has to be considered. In collaboration with experimental groups we are carrying out computational chemistry experiments to characterize intermediates and transition structures, to determine the most favorable reaction path.

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Lewis acids: stabilization of vulnerable species and reactivity enhancement

In 2010 a ground-breaking experimental study by Fukuzumi and Nam was published in Nature Chemistry where they showed that adding Sc(OTf)3 to a FeIV-oxo complex (with the TMC ligand) has unprecedented consequences: (i) the axial ligand of iron is removed; (ii) scandium picks up a fourth triflate and an additional fifth axial ligand; (iii) the methyl groups of the TMC-ligand flip upwards (from anti towards oxo, to syn); and (iv) this interaction facilitates a two-electron reduction by ferrocene, instead of the one-electron reduction without the Lewis acid. This has opened a whole new research area where reactive species can be stabilized, or reactivity can be drastically improved. The effect of the Lewis acids on the stability, reactivity and spectroscopic properties is poorly understood, and is being studied here in collaboration with experimental groups.

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Development of computational research tools

In order to be able to carry out the spinning around in transition-metal chemistry, new research tools have been developed such as the QUILD program with improved optimization and transition-search routines, and new density functionals (S12g, SSB-D) that work well for both spin states and weak interactions. The advantage of these tools is that they can be applied straightforwardly also to other systems such as DNA, SN2-reactions, NMR chemical shifts and the like

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People

Principal Investigator


MSwart
Marcel Swart

ICREA Research Professor


Staff and Posdocs


FerranFeixas
Ferran Feixas

Postdoc (MSCA-IF)

JoanMiro
Joan Miró

Emeritus

MiquelDuran
Miquel Duran

Full Professor

PedroSalvador
Pedro Salvador

Prof. Agregat

Avatar-home
Ramon Carbó-Dorca Carré

Emeritus


PhD and MACMoM students


Abril-Castro
Abril Carolina Castro

PhD student (FPI)

Supervisor:
- M. Swart

AdriaRomero
Adrià Romero

PhD student (FI)

Supervisor:
- S. Osuna
- M. Swart

ANIOL RESCLOSA - 
PARC CIENTIFIC UDG GIRONA - 
REPORTATGE FOTOGRAFIC WEB DE INSTITUT DE QUIMICA COMPUTACIONAL I CATALISI (IQCC)
Davide Angelone

PhD student

Supervisor:
- M. Swart

ANIOL RESCLOSA - 
PARC CIENTIFIC UDG GIRONA - 
REPORTATGE FOTOGRAFIC WEB DE INSTITUT DE QUIMICA COMPUTACIONAL I CATALISI (IQCC)
Lorenzo d’Amore

PhD student

Supervisor:
- S. Osuna
- M. Swart

ANIOL RESCLOSA - 
PARC CIENTIFIC UDG GIRONA - 
REPORTATGE FOTOGRAFIC WEB DE INSTITUT DE QUIMICA COMPUTACIONAL I CATALISI (IQCC)
Miguel Àngel María Solano

PhD student (FPI)

Supervisor:
- S. Osuna
- M. Swart

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Martí Gimferrer

MACMoM student

Supervisor:
- P. Salvador


Funding

COST Actions

Project: Explicit Control Over Spin-states in Technology and Biochemistry (ECOSTBio)
Researcher: Dr. Marcel Swart
Reference: CM 1305
Funding: 568.000 €
Periode: 2014 – 2018

MINECO Projects. Proyectos I+D

Project: Spin state and enzymatic catalysis based on bottom-up computational design (SPINENZYMECAT)
Researcher: Dr Marcel Swart & Dr Sílvia Osuna
Reference: CTQ2014-59212-P
Funding: 116.160 €
Periode: 2015 – 2017

MINECO Projects. Proyectos Europa Excelencia

Project: Spin state catalysis trought density-consistent molecular modelling (SpinStateCat-EurExc)
Researcher: Dr. Marcel Swart
Reference: CTQ2015-70851-ERC
Funding: 60.000 €
Periode: 2015 – 2016

News

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Wiley book edited by members of the IQCC

This week a new book on “Spin states in Biochemistry and Inorganic Chemistry:

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Marcel Swart new Fellow of the Royal Society of Chemistry

ICREA Research Professor Marcel Swart has recently been selected as a Fellow of

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First Science Slam IQCC within Science Week

The Institute of Computational Chemistry and Catalysis of the University of Girona organizes the 1st Science

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IQCC member participates in International Dialogue Project

Prof. Marcel Swart participates in the continuation of the International Dialogue Project by